CID 485604

Chembl4644516

Structural Information

Molecular Formula
C42H54N6O14S
SMILES
CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)O)C(=O)O
InChI
InChI=1S/C42H54N6O14S/c1-23(49)43-35(42(61)62)40(58)45-28(18-20-32(52)53)37(55)48-34(33(25-13-7-3-8-14-25)26-15-9-4-10-16-26)39(57)44-27(17-19-31(50)51)36(54)46-29(21-24-11-5-2-6-12-24)38(56)47-30(22-63)41(59)60/h3-4,7-10,13-16,24,27-30,33-35,63H,2,5-6,11-12,17-22H2,1H3,(H,43,49)(H,44,57)(H,45,58)(H,46,54)(H,47,56)(H,48,55)(H,50,51)(H,52,53)(H,59,60)(H,61,62)/t27-,28-,29-,30-,34-,35+/m0/s1
InChIKey
TYWGULJNBINZSA-ZWCMJBITSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-2-carboxyacetyl]amino]-4-carboxybutanoyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

898.34186 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.34914 285.5
[M+Na]+ 921.33108 282.9
[M-H]- 897.33458 293.1
[M+NH4]+ 916.37568 288.4
[M+K]+ 937.30502 277.6
[M+H-H2O]+ 881.33912 261.2
[M+HCOO]- 943.34006 288.5
[M+CH3COO]- 957.35571 290.8
[M+Na-2H]- 919.31653 323.7
[M]+ 898.34131 327.6
[M]- 898.34241 327.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.